methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate

C27H25N3O3S — CID 53109413

About methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 53109413) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
• PubChem CID: 53109413
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CSC1=Nc2cc(C)c(C)cc2N=C(c2ccccc2)C1
• InChI: InChI=1S/C27H25N3O3S/c1-17-13-23-24(14-18(17)2)30-26(15-22(28-23)19-9-5-4-6-10-19)34-16-25(31)29-21-12-8-7-11-20(21)27(32)33-3/h4-14H,15-16H2,1-3H3,(H,29,31)
• InChIKey: VHMRSHQYBLXNPX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate (CID 53109413) is methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSC1=Nc2cc(C)c(C)cc2N=C(c2ccccc2)C1.

What is the InChIKey of methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate?

The InChIKey is VHMRSHQYBLXNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-13-23-24(14-18(17)2)30-26(15-22(28-23)19-9-5-4-6-10-19)34-16-25(31)29-21-12-8-7-11-20(21)27(32)33-3/h4-14H,15-16H2,1-3H3,(H,29,31).

What are the key properties of methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 471.58 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 53109413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).